#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:53:29 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239712.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239712
loop_
_publ_author_name
'Baig, Fayaz'
'Rangan, Krishnan'
'Eappen, Shibu M.'
'Mandal, Sanjay K.'
'Sarkar, Madhushree'
_publ_section_title
;
 Template effect of innocent and coordinating anions on the formation of
 interpenetrated 2D and 3D networks: methyl orange and iodine sorption
 studies
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              751
_journal_page_last               766
_journal_paper_doi               10.1039/C9CE00998A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C34 H32 Cd N8 O6 S2, 2(H2 O), C H4 O'
_chemical_formula_sum            'C35 H40 Cd N8 O9 S2'
_chemical_formula_weight         893.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.235(4)
_cell_angle_beta                 94.357(4)
_cell_angle_gamma                100.569(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8572(5)
_cell_length_b                   14.2441(7)
_cell_length_c                   15.6512(9)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      5.0900
_cell_volume                     2137.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26858
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         5.038
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.8280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+9.8424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6389
_reflns_number_total             7533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00998a2.cif
_cod_data_source_block           cp_2
_cod_depositor_comments
;Adding full bibliography for 7239708--7239712.cif.

 Adding full bibliography for 7239708--7239712.cif.
;
_cod_database_code               7239712
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.880
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C27(H27), C30(H30),
  C32(H32), C33(H33), C34(H34)
2.b Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.47434(4) 0.70925(3) 0.32101(2) 0.02023(13) Uani 1 1 d .
S1 S 0.76133(13) 0.59103(9) 0.35651(9) 0.0251(3) Uani 1 1 d .
S2 S 1.21193(14) 0.86599(10) 0.32767(11) 0.0321(3) Uani 1 1 d .
O1 O 0.6463(4) 0.6221(3) 0.3105(3) 0.0315(9) Uani 1 1 d .
O2 O 1.3044(4) 0.7987(3) 0.3374(3) 0.0369(10) Uani 1 1 d .
O3 O 0.7198(5) 0.5441(3) 0.4299(3) 0.0416(11) Uani 1 1 d .
O4 O 0.8360(4) 0.5396(3) 0.2981(3) 0.0376(10) Uani 1 1 d .
O5 O 1.1559(5) 0.8588(4) 0.2385(3) 0.0459(11) Uani 1 1 d .
O6 O 1.2705(5) 0.9613(3) 0.3666(4) 0.0527(13) Uani 1 1 d .
N1 N 0.6247(4) 0.8490(3) 0.2999(3) 0.0249(10) Uani 1 1 d .
N2 N 1.3068(4) 1.5747(3) 0.3267(3) 0.0218(9) Uani 1 1 d .
N3 N 0.5034(4) 0.7284(3) 0.4700(3) 0.0236(9) Uani 1 1 d .
N4 N 0.4354(5) 0.6767(3) 1.1716(3) 0.0281(10) Uani 1 1 d .
N5 N 0.8884(4) 1.1774(3) 0.2880(3) 0.0260(10) Uani 1 1 d .
N6 N 0.9915(4) 1.2570(3) 0.2829(3) 0.0265(10) Uani 1 1 d .
N7 N 0.5101(6) 0.6759(4) 0.8642(3) 0.0370(12) Uani 1 1 d .
N8 N 0.5035(5) 0.6740(4) 0.7758(3) 0.0352(11) Uani 1 1 d .
C1 C 0.6041(6) 0.9385(4) 0.3227(4) 0.0282(12) Uani 1 1 d .
H1 H 0.5226 0.9459 0.3466 0.034 Uiso 1 1 calc R
C2 C 1.1009(5) 1.5013(3) 0.3848(3) 0.0217(10) Uani 1 1 d .
H2 H 1.0340 1.5069 0.4230 0.026 Uiso 1 1 calc R
C3 C 0.7424(5) 0.8410(4) 0.2644(3) 0.0250(11) Uani 1 1 d .
H3 H 0.7581 0.7796 0.2477 0.030 Uiso 1 1 calc R
C4 C 0.9861(5) 1.3307(3) 0.3360(3) 0.0218(11) Uani 1 1 d .
C5 C 0.4888(5) 0.6509(4) 0.5132(3) 0.0248(11) Uani 1 1 d .
H5 H 0.4705 0.5902 0.4813 0.030 Uiso 1 1 calc R
C6 C 1.2069(5) 1.5781(4) 0.3790(3) 0.0245(11) Uani 1 1 d .
H6 H 1.2084 1.6356 0.4137 0.029 Uiso 1 1 calc R
C7 C 1.0969(5) 1.4155(3) 0.3322(3) 0.0220(11) Uani 1 1 d .
C8 C 0.8833(5) 1.3350(4) 0.4015(4) 0.0257(11) Uani 1 1 d .
H8A H 0.8171 1.2755 0.3942 0.038 Uiso 1 1 calc GR
H8B H 0.8361 1.3872 0.3936 0.038 Uiso 1 1 calc GR
H8C H 0.9309 1.3451 0.4585 0.038 Uiso 1 1 calc GR
C9 C 0.5489(6) 0.8268(4) 0.6055(4) 0.0277(12) Uani 1 1 d .
H9 H 0.5713 0.8883 0.6358 0.033 Uiso 1 1 calc R
C10 C 1.3019(6) 1.4919(4) 0.2774(4) 0.0299(12) Uani 1 1 d .
H10 H 1.3710 1.4877 0.2407 0.036 Uiso 1 1 calc R
C11 C 0.5341(5) 0.8151(4) 0.5182(4) 0.0272(12) Uani 1 1 d .
H11 H 0.5456 0.8698 0.4900 0.033 Uiso 1 1 calc R
C12 C 0.9249(5) 1.0968(4) 0.2679(4) 0.0260(11) Uani 1 1 d .
C13 C 0.8415(6) 0.9186(4) 0.2514(4) 0.0281(12) Uani 1 1 d .
H13 H 0.9217 0.9094 0.2266 0.034 Uiso 1 1 calc R
C14 C 0.3333(7) 0.7072(5) 1.1311(4) 0.0417(15) Uani 1 1 d .
H14 H 0.2719 0.7336 1.1642 0.050 Uiso 1 1 calc R
C15 C 0.6967(5) 1.0192(4) 0.3124(4) 0.0281(12) Uani 1 1 d .
H15 H 0.6782 1.0797 0.3297 0.034 Uiso 1 1 calc R
C16 C 1.2002(6) 1.4124(4) 0.2780(4) 0.0304(12) Uani 1 1 d .
H16 H 1.2008 1.3562 0.2418 0.036 Uiso 1 1 calc R
C17 C 0.4994(5) 0.6565(4) 0.6010(3) 0.0264(11) Uani 1 1 d .
H17 H 0.4858 0.6007 0.6275 0.032 Uiso 1 1 calc R
C18 C 0.5305(5) 0.7461(4) 0.6506(3) 0.0261(11) Uani 1 1 d .
C19 C 0.5357(6) 0.7541(4) 0.7445(4) 0.0308(12) Uani 1 1 d .
C20 C 0.8193(5) 1.0106(4) 0.2760(3) 0.0248(11) Uani 1 1 d .
C21 C 0.4049(7) 0.6667(4) 0.9921(4) 0.0325(13) Uani 1 1 d .
C22 C 0.5228(6) 0.6395(4) 1.1223(4) 0.0336(13) Uani 1 1 d .
H22 H 0.5942 0.6157 1.1496 0.040 Uiso 1 1 calc R
C23 C 0.3113(7) 0.7023(5) 1.0414(4) 0.0439(16) Uani 1 1 d .
H23 H 0.2354 0.7226 1.0156 0.053 Uiso 1 1 calc R
C24 C 0.3952(7) 0.6689(4) 0.8974(4) 0.0347(13) Uani 1 1 d .
C25 C 0.2599(7) 0.6667(5) 0.8470(4) 0.0424(15) Uani 1 1 d .
H25A H 0.2575 0.7292 0.8301 0.064 Uiso 1 1 calc GR
H25B H 0.1857 0.6491 0.8820 0.064 Uiso 1 1 calc GR
H25C H 0.2493 0.6204 0.7964 0.064 Uiso 1 1 calc GR
C26 C 0.5716(7) 0.8507(5) 0.7996(4) 0.0399(15) Uani 1 1 d .
H26A H 0.4886 0.8757 0.8069 0.060 Uiso 1 1 calc GR
H26B H 0.6348 0.8944 0.7719 0.060 Uiso 1 1 calc GR
H26C H 0.6142 0.8433 0.8551 0.060 Uiso 1 1 calc GR
C27 C 0.5128(7) 0.6346(4) 1.0341(4) 0.0359(14) Uani 1 1 d .
H27 H 0.5778 0.6100 1.0029 0.043 Uiso 1 1 calc R
C28 C 1.0635(6) 1.0845(4) 0.2401(5) 0.0426(16) Uani 1 1 d .
H28A H 1.1111 1.1442 0.2242 0.064 Uiso 1 1 calc GR
H28B H 1.0508 1.0355 0.1915 0.064 Uiso 1 1 calc GR
H28C H 1.1174 1.0661 0.2869 0.064 Uiso 1 1 calc GR
C29 C 0.8745(3) 0.69966(18) 0.3991(2) 0.0245(11) Uani 1 1 d .
C30 C 0.9856(3) 0.7356(2) 0.35471(19) 0.0239(11) Uani 1 1 d G
H30 H 1.0031 0.7007 0.3043 0.029 Uiso 1 1 calc R
C31 C 1.0708(3) 0.8237(2) 0.3856(2) 0.0264(11) Uani 1 1 d G
C32 C 1.0447(3) 0.87581(19) 0.4609(2) 0.0321(13) Uani 1 1 d G
H32 H 1.1017 0.9347 0.4816 0.038 Uiso 1 1 calc R
C33 C 0.9336(3) 0.8399(2) 0.50529(19) 0.0329(13) Uani 1 1 d G
H33 H 0.9162 0.8748 0.5557 0.039 Uiso 1 1 calc R
C34 C 0.8485(3) 0.7518(2) 0.4744(2) 0.0285(12) Uani 1 1 d G
H34 H 0.7741 0.7278 0.5041 0.034 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd1 O2 177.70(15) . 1_455
O1 Cd1 N1 91.46(15) . .
O1 Cd1 N2 92.94(14) . 1_445
O1 Cd1 N3 92.55(15) . .
O1 Cd1 N4 86.33(15) . 1_554
O2 Cd1 N1 88.33(15) 1_455 .
O2 Cd1 N2 87.53(14) 1_455 1_445
O2 Cd1 N3 85.22(16) 1_455 .
O2 Cd1 N4 95.94(16) 1_455 1_554
N2 Cd1 N1 172.37(15) 1_445 .
N2 Cd1 N3 88.20(15) 1_445 .
N2 Cd1 N4 87.14(15) 1_445 1_554
N3 Cd1 N1 97.84(15) . .
N3 Cd1 N4 175.14(15) . 1_554
N4 Cd1 N1 86.91(16) 1_554 .
O1 S1 C29 104.0(2) . .
O3 S1 O1 112.3(3) . .
O3 S1 C29 105.8(2) . .
O4 S1 O1 111.3(3) . .
O4 S1 O3 115.6(3) . .
O4 S1 C29 106.8(2) . .
O2 S2 C31 104.5(2) . .
O5 S2 O2 110.5(3) . .
O5 S2 C31 106.2(2) . .
O6 S2 O2 113.3(3) . .
O6 S2 O5 114.7(3) . .
O6 S2 C31 106.9(2) . .
S1 O1 Cd1 145.9(2) . .
S2 O2 Cd1 164.5(3) . 1_655
C1 N1 Cd1 124.6(4) . .
C3 N1 Cd1 118.6(3) . .
C3 N1 C1 116.8(4) . .
C6 N2 Cd1 120.5(3) . 1_665
C10 N2 Cd1 122.6(3) . 1_665
C10 N2 C6 116.9(4) . .
C5 N3 Cd1 120.3(3) . .
C11 N3 Cd1 123.1(3) . .
C11 N3 C5 116.5(5) . .
C14 N4 Cd1 119.3(4) . 1_556
C14 N4 C22 116.8(5) . .
C22 N4 Cd1 123.3(4) . 1_556
C12 N5 N6 113.7(4) . .
C4 N6 N5 114.1(4) . .
C24 N7 N8 116.4(5) . .
C19 N8 N7 118.3(5) . .
N1 C1 C15 123.2(5) . .
C6 C2 C7 118.2(5) . .
N1 C3 C13 123.9(5) . .
N6 C4 C7 114.7(5) . .
N6 C4 C8 125.4(4) . .
C7 C4 C8 119.8(4) . .
N3 C5 C17 123.6(5) . .
N2 C6 C2 124.1(5) . .
C2 C7 C4 120.6(5) . .
C16 C7 C2 117.6(5) . .
C16 C7 C4 121.8(5) . .
C11 C9 C18 120.1(5) . .
N2 C10 C16 123.2(5) . .
N3 C11 C9 123.4(5) . .
N5 C12 C20 115.1(5) . .
N5 C12 C28 125.5(5) . .
C20 C12 C28 119.4(5) . .
C3 C13 C20 118.6(5) . .
N4 C14 C23 124.0(6) . .
C1 C15 C20 119.7(5) . .
C10 C16 C7 120.1(5) . .
C5 C17 C18 119.7(5) . .
C9 C18 C19 122.7(5) . .
C17 C18 C9 116.6(5) . .
C17 C18 C19 120.7(5) . .
N8 C19 C18 115.3(5) . .
N8 C19 C26 123.3(5) . .
C18 C19 C26 121.4(5) . .
C13 C20 C12 121.3(5) . .
C13 C20 C15 117.7(5) . .
C15 C20 C12 120.9(5) . .
C23 C21 C24 120.7(6) . .
C23 C21 C27 118.1(5) . .
C27 C21 C24 121.1(5) . .
N4 C22 C27 123.6(5) . .
C21 C23 C14 118.3(6) . .
N7 C24 C21 115.2(6) . .
N7 C24 C25 123.6(5) . .
C21 C24 C25 121.2(5) . .
C22 C27 C21 119.2(5) . .
C30 C29 S1 119.78(18) . .
C30 C29 C34 120.0 . .
C34 C29 S1 120.14(18) . .
C29 C30 C31 120.0 . .
C30 C31 S2 118.47(19) . .
C32 C31 S2 121.53(19) . .
C32 C31 C30 120.0 . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C29 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.284(4) .
Cd1 O2 2.296(4) 1_455
Cd1 N1 2.324(4) .
Cd1 N2 2.304(4) 1_445
Cd1 N3 2.308(4) .
Cd1 N4 2.323(5) 1_554
S1 O1 1.459(4) .
S1 O3 1.438(4) .
S1 O4 1.438(4) .
S1 C29 1.764(2) .
S2 O2 1.450(4) .
S2 O5 1.447(5) .
S2 O6 1.424(5) .
S2 C31 1.768(3) .
O2 Cd1 2.296(4) 1_655
N1 C1 1.342(7) .
N1 C3 1.342(7) .
N2 Cd1 2.304(4) 1_665
N2 C6 1.332(7) .
N2 C10 1.328(7) .
N3 C5 1.347(7) .
N3 C11 1.346(7) .
N4 Cd1 2.323(5) 1_556
N4 C14 1.314(8) .
N4 C22 1.341(7) .
N5 N6 1.390(6) .
N5 C12 1.279(7) .
N6 C4 1.280(7) .
N7 N8 1.377(7) .
N7 C24 1.275(8) .
N8 C19 1.286(7) .
C1 C15 1.362(7) .
C2 C6 1.383(7) .
C2 C7 1.389(7) .
C3 C13 1.378(7) .
C4 C7 1.482(7) .
C4 C8 1.499(7) .
C5 C17 1.362(8) .
C7 C16 1.378(7) .
C9 C11 1.352(8) .
C9 C18 1.403(8) .
C10 C16 1.370(7) .
C12 C20 1.481(7) .
C12 C28 1.500(8) .
C13 C20 1.386(8) .
C14 C23 1.397(9) .
C15 C20 1.395(7) .
C17 C18 1.389(8) .
C18 C19 1.458(8) .
C19 C26 1.510(8) .
C21 C23 1.378(9) .
C21 C24 1.481(8) .
C21 C27 1.382(9) .
C22 C27 1.370(8) .
C24 C25 1.491(9) .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.253 -0.281 0.000 559.6 0.0
